REMARK Name = BDB051067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.875 -1.516 -0.377 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.491 -0.972 0.088 0.00 0.00 +0.231 C ATOM 3 N LIG 1 0.249 -1.351 0.554 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.012 -0.972 1.461 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.799 -0.980 -1.103 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.475 -0.579 1.190 0.00 0.00 +0.200 C BRANCH 6 8 ATOM 7 C LIG 1 4.763 0.296 1.382 0.00 0.00 +0.245 C ATOM 8 N LIG 1 3.707 -0.099 0.597 0.00 0.00 -0.303 N ATOM 9 H LIG 1 3.823 -0.270 -0.396 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.716 0.301 2.607 0.00 0.00 -0.270 OA BRANCH 7 13 ATOM 11 C LIG 1 8.436 0.976 0.774 0.00 0.00 +0.043 A ATOM 12 C LIG 1 7.223 0.608 1.373 0.00 0.00 +0.038 A ATOM 13 C LIG 1 6.009 0.700 0.675 0.00 0.00 +0.039 A ATOM 14 C LIG 1 6.001 1.183 -0.637 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.200 1.551 -1.246 0.00 0.00 +0.003 A ATOM 16 C LIG 1 8.405 1.442 -0.546 0.00 0.00 +0.026 A BRANCH 11 17 ATOM 17 N LIG 1 9.628 0.834 1.503 0.00 0.00 -0.327 N ATOM 18 H LIG 1 9.517 0.748 2.505 0.00 0.00 +0.169 HD BRANCH 17 21 ATOM 19 N LIG 1 11.281 0.171 -0.083 0.00 0.00 -0.269 NA ATOM 20 H LIG 1 10.455 -0.101 -0.622 0.00 0.00 +0.190 HD ATOM 21 C LIG 1 10.889 0.639 1.048 0.00 0.00 +0.192 C BRANCH 21 22 ATOM 22 N LIG 1 11.828 0.970 1.962 0.00 0.00 -0.370 N ATOM 23 H LIG 1 11.693 1.897 2.348 0.00 0.00 +0.159 HD ATOM 24 H LIG 1 12.744 0.903 1.528 0.00 0.00 +0.159 HD ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -1.698 -0.212 -0.286 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.602 -0.034 -1.307 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -2.700 -0.781 -1.992 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -1.578 0.569 0.658 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.620 1.008 -1.284 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.054 0.429 -1.143 0.00 0.00 +0.066 C BRANCH 30 31 ATOM 31 C LIG 1 -6.122 1.508 -1.282 0.00 0.00 -0.038 A ATOM 32 C LIG 1 -7.148 1.358 -2.230 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.138 2.332 -2.373 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.121 3.467 -1.567 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.118 3.627 -0.615 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.127 2.654 -0.470 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.276 -0.448 0.088 0.00 0.00 -0.038 A ATOM 38 C LIG 1 -4.794 -0.096 1.358 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -5.009 -0.927 2.460 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.715 -2.117 2.312 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.213 -2.476 1.062 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.000 -1.646 -0.040 0.00 0.00 +0.004 A ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 43 ATOM 43 C LIG 1 -1.745 -2.701 0.034 0.00 0.00 +0.152 C BRANCH 43 44 ATOM 44 C LIG 1 -2.294 -3.446 -1.149 0.00 0.00 +0.307 C ATOM 45 O LIG 1 -2.418 -4.657 -1.232 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -2.733 -2.663 -2.155 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -3.075 -3.323 -2.801 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 15